About tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 163645307) has the molecular formula C117H100F2N6O6+6
and a molecular weight of 1724.12 g/mol. Its IUPAC name is tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
Molecular Properties
| Compound Name | tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium |
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| PubChem CID | 163645307 |
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| Molecular Formula | C117H100F2N6O6+6 |
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| Molecular Weight | 1724.12 g/mol |
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| Exact Mass | 1722.76 |
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| IUPAC Name | tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium |
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| SMILES | Cc1ccc2c(c1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(c1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(c1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(oc3cc(F)ccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C |
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| InChI | InChI=1S/3C20H18NO.2C19H15FNO.C19H16NO/c3*1-13-7-9-15-16-10-8-14(2)19(20(16)22-18(15)12-13)17-6-4-5-11-21(17)3;2*1-12-6-8-15-14-9-7-13(20)11-17(14)22-19(15)18(12)16-5-3-4-10-21(16)2;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2/h3*4-12H,1-3H3;2*3-11H,1-2H3;3-12H,1-2H3/q6*+1 |
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| InChIKey | HQSJAXYKDOJCLF-UHFFFAOYSA-N |
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| XLogP | 27.52 |
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| TPSA | 102.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 131 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1724.12 |
| LogP ≤ 5 | 27.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium with MolForge
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Frequently Asked Questions
What is the IUPAC name of tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 163645307) is tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(c1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(c1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(c1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(oc3cc(F)ccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.
What is the InChIKey of tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is HQSJAXYKDOJCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H18NO.2C19H15FNO.C19H16NO/c3*1-13-7-9-15-16-10-8-14(2)19(20(16)22-18(15)12-13)17-6-4-5-11-21(17)3;2*1-12-6-8-15-14-9-7-13(20)11-17(14)22-19(15)18(12)16-5-3-4-10-21(16)2;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2/h3*4-12H,1-3H3;2*3-11H,1-2H3;3-12H,1-2H3/q6*+1.
What are the key properties of tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 1724.12 g/mol, XLogP of 27.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3,7-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium);bis(2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 163645307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).